CID 11747706

9(10)-dehydronandrolone

Structural Information

Molecular Formula
C18H24O2
SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16+,17+,18+/m1/s1
InChIKey
PUQSDJZESAQGQS-OWSLCNJRSA-N
Compound name
(8S,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

62
Patents

272.17764 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18492 165.3
[M+Na]+ 295.16686 171.1
[M-H]- 271.17036 168.9
[M+NH4]+ 290.21146 187.7
[M+K]+ 311.14080 165.3
[M+H-H2O]+ 255.17490 159.3
[M+HCOO]- 317.17584 177.0
[M+CH3COO]- 331.19149 175.3
[M+Na-2H]- 293.15231 166.6
[M]+ 272.17709 158.6
[M]- 272.17819 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe